[gmx-users] Expanded ensemble error

Michael Shirts mrshirts at gmail.com
Sat Apr 30 19:48:54 CEST 2016

If you are doing solvation in water, I would suggest not bothering
with expanded ensemble. I would just use standard molecular dynamics
at a range of lambda values.  We have some information that it can be
useful with binding problems, but with solvation alone, you are
probably just fine running a series of alchemical simulations in
parallel.  The expanded ensemble simulations don't really help
sampling that much.

We have recently done some expanded ensemble simulations with drug
binding, and we will try to put a tutorial in the next couple of
months.  There are some subtleties that can cause problems.

On Sat, Apr 30, 2016 at 7:37 AM, Marzieh Saeedi Masineh
<msaeedi at mail.kntu.ac.ir> wrote:
> Dear Gromacs users,
> I wanted to use expanded ensemble for calculating solvation free energy of a drug molecule in the water based on "Ethanol solvation with expanded ensemble in gromacs". in this example the integrator, t coupl, pcoupl, and constraint-algorithm were set to md-vv, Nose-Hoover, MTTK and shake, respectively. When I used these parameters in Gormacs 4.6, I faced an error related to the shake algorithm:(SHAKE is not supported with domain decomposition and constraint that cross charge group boundaries, use LINCS)
> I tried different options for these parameters, but I my runs were crashed. Can any person help about the exact combination of these parameters ( the integrator, t coupl, pcoupl, and constraint-algorithm) that works properly. it is noted that, I searched in the mailing list, but i didn't find any answer about it. Thanks in advance.
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